Molecule card · MolClass #33664

24803635

24803635: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24803635Antifungal Pump Inhibitors · compound_name
MolClass ID: 33664
InChIKey: XEWXUSDUHJVSBU-UHFFFAOYSA-N
Canonical SMILES: COC(=O)Cn2nc(c1CCCCc12)C(F)(F)F
Standard InChI: InChI=1S/C11H13F3N2O2/c1-18-9(17)6-16-8-5-3-2-4-7(8)10(15-16)11(12,13)14/h2-6H2,1H3
Stored Murcko scaffold: n1cc2c([nH]1)CCCC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

24787298#38000
24808426#38661
14721255#39323
24808609#39640
14721342#40227
24803588#40306
24803868#41061

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.229 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.25; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24803635